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Molecule
2-Phenoxynicotinic Acid
CAS: 35620-71-4 · C12H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35620-71-4
- Molecular Formula
- C12H9NO3
- Molecular Mass
- 215.21 g/mol
Identifiers
CAS Registry Number
35620-71-4
SMILES
O=C(O)c1cccnc1Oc1ccccc1
InChI Key
CQGAXJGXGLVFGJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO3/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15)
Names and Synonyms
- 2-Phenoxynicotinic Acid Systematic Name
- 3-Pyridinecarboxylic acid, 2-phenoxy- Synonym
- 2-Phenoxy-3-pyridinecarboxylic acid Synonym
- 2-Phenoxynicotinic acid Synonym
- 3-Carboxy-2-phenoxypyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.21 g/mol | CAS Common Chemistry |
| 215.208 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CN=C1OC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO3/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=CQGAXJGXGLVFGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179-180 °C | CAS Common Chemistry |
| Name | 2-Phenoxynicotinic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.42 Ų | RDKit |
| 58.89 Ų | chempirical lib | |
| LogP | 2.5721000000000007 | RDKit |
| 2.5721 | RDKit | |
| Molar Refractivity | 57.71230000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 215.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 215.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NO3.
